| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289185
Max Phase: Preclinical
Molecular Formula: C13H13NO4S
Molecular Weight: 279.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(C)sc2C(=O)O)cc1OC
Standard InChI: InChI=1S/C13H13NO4S/c1-7-14-11(12(19-7)13(15)16)8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H,15,16)
Standard InChI Key: KVDSAJMOOQXIDZ-UHFFFAOYSA-N
Associated Targets(non-human)
Myzus persicae 1112 Activities
Empoasca fabae 22 Activities
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Phytophthora infestans 820 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 279.32 | Molecular Weight (Monoisotopic): 279.0565 | AlogP: 2.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.65 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.24 | CX Basic pKa: 0.46 | CX LogP: 2.26 | CX LogD: -1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.93 | Np Likeness Score: -0.97 |
References
| 1. Liu CL, Li L, Li ZM.. (2004) Design, synthesis, and biological activity of novel 4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxylic acid derivatives., 12 (11): [PMID:15142542] [10.1016/j.bmc.2004.03.050] |
Source
Source(1):